#------------------------------------------------------------------------------
#$Date: 2022-05-26 00:56:26 +0300 (Thu, 26 May 2022) $
#$Revision: 275642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130150
loop_
_publ_author_name
'Farinone, Marco'
'Kijewska, Monika'
'Cybińska, Joanna'
'Siczek, Milosz'
'Pawlicki, Miłosz'
_publ_section_title
;
 B,N-doped PAHs from Tridentate ‘Defects’ - a Bottom-up
 Convergent Approach for π-Extended Systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01801B
_journal_year                    2022
_chemical_formula_moiety         'C29 H20 N4 O'
_chemical_formula_sum            'C29 H20 N4 O'
_chemical_formula_weight         440.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-19 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.74(2)
_cell_angle_beta                 94.62(3)
_cell_angle_gamma                92.97(3)
_cell_formula_units_Z            4
_cell_length_a                   8.829(4)
_cell_length_b                   9.614(4)
_cell_length_c                   25.805(9)
_cell_measurement_reflns_used    39226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.51
_cell_volume                     2179.0(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7657
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0146P)²+2.8236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7164
_reflns_number_total             7657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01801b2.cif
_cod_data_source_block           DP_MF714_macrocycle_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130150
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O -0.4546(3) 0.5542(3) 0.41030(9) 0.0279(6) Uani 1 1 d . . . . .
N21A N 0.1444(3) 0.7839(3) 0.43383(10) 0.0165(6) Uani 1 1 d . . . . .
C1A C -0.3214(4) 0.5951(4) 0.41575(13) 0.0197(7) Uani 1 1 d . . . . .
C2A C -0.2241(4) 0.6051(4) 0.37051(12) 0.0182(7) Uani 1 1 d . . . . .
C3A C -0.2442(4) 0.5000(4) 0.33189(12) 0.0191(7) Uani 1 1 d . . . . .
H3A H -0.329779 0.435505 0.330519 0.023 Uiso 1 1 calc R U . . .
C4A C -0.1376(4) 0.4907(4) 0.29542(12) 0.0189(7) Uani 1 1 d . . . . .
H4A H -0.152949 0.422065 0.267954 0.023 Uiso 1 1 calc R U . . .
C5A C -0.0087(4) 0.5806(3) 0.29867(12) 0.0179(7) Uani 1 1 d . . . . .
H5A H 0.066652 0.569611 0.274811 0.021 Uiso 1 1 calc R U . . .
C6A C 0.0101(4) 0.6867(4) 0.33676(12) 0.0182(7) Uani 1 1 d . . . . .
N7A N 0.1443(3) 0.7757(3) 0.34351(10) 0.0226(7) Uani 1 1 d . . . . .
C71A C 0.2412(4) 0.7893(4) 0.30160(12) 0.0192(7) Uani 1 1 d . . . . .
C72A C 0.1918(4) 0.8541(4) 0.25652(13) 0.0236(8) Uani 1 1 d . . . . .
H72A H 0.094455 0.892100 0.253530 0.028 Uiso 1 1 calc R U . . .
C73A C 0.2849(4) 0.8632(4) 0.21574(13) 0.0269(8) Uani 1 1 d . . . . .
H73A H 0.250362 0.906532 0.184679 0.032 Uiso 1 1 calc R U . . .
C74A C 0.4269(4) 0.8099(4) 0.22010(13) 0.0258(8) Uani 1 1 d . . . . .
H74A H 0.489951 0.815607 0.192006 0.031 Uiso 1 1 calc R U . . .
C75A C 0.4776(4) 0.7480(4) 0.26547(13) 0.0267(8) Uani 1 1 d . . . . .
H75A H 0.576160 0.712403 0.268714 0.032 Uiso 1 1 calc R U . . .
C76A C 0.3849(4) 0.7376(4) 0.30632(13) 0.0240(8) Uani 1 1 d . . . . .
H76A H 0.420131 0.695098 0.337465 0.029 Uiso 1 1 calc R U . . .
C8A C 0.1932(3) 0.8432(4) 0.39177(12) 0.0189(7) Uani 1 1 d . . . . .
C9A C 0.2833(4) 0.9664(4) 0.39393(13) 0.0245(8) Uani 1 1 d . . . . .
H9A H 0.322144 1.003429 0.363642 0.029 Uiso 1 1 calc R U . . .
C10A C 0.3138(4) 1.0325(4) 0.44217(13) 0.0274(8) Uani 1 1 d . . . . .
H10A H 0.376580 1.116063 0.445298 0.033 Uiso 1 1 calc R U . . .
C11A C 0.2549(4) 0.9796(4) 0.48607(13) 0.0239(8) Uani 1 1 d . . . . .
H11A H 0.271242 1.027117 0.519025 0.029 Uiso 1 1 calc R U . . .
C12A C 0.1706(3) 0.8533(4) 0.47937(12) 0.0192(7) Uani 1 1 d . . . . .
N13A N 0.1069(3) 0.7918(3) 0.52293(10) 0.0195(6) Uani 1 1 d . . . . .
C131 C 0.1776(4) 0.8326(4) 0.57349(12) 0.0192(7) Uani 1 1 d . . . . .
C132 C 0.3228(4) 0.7936(4) 0.58746(13) 0.0239(8) Uani 1 1 d . . . . .
H132 H 0.373485 0.736526 0.564450 0.029 Uiso 1 1 calc R U . . .
C133 C 0.3945(4) 0.8381(4) 0.63535(14) 0.0293(9) Uani 1 1 d . . . . .
H133 H 0.495113 0.812646 0.645093 0.035 Uiso 1 1 calc R U . . .
C134 C 0.3187(5) 0.9198(4) 0.66893(13) 0.0326(10) Uani 1 1 d . . . . .
H134 H 0.368478 0.952243 0.701382 0.039 Uiso 1 1 calc R U . . .
C135 C 0.1713(5) 0.9542(4) 0.65543(14) 0.0319(9) Uani 1 1 d . . . . .
H135 H 0.118466 1.007476 0.679066 0.038 Uiso 1 1 calc R U . . .
C136 C 0.1005(4) 0.9112(4) 0.60747(14) 0.0265(8) Uani 1 1 d . . . . .
H136 H -0.000687 0.935464 0.597910 0.032 Uiso 1 1 calc R U . . .
C14A C -0.0266(4) 0.7039(3) 0.51931(12) 0.0182(7) Uani 1 1 d . . . . .
C15A C -0.0615(3) 0.6217(3) 0.56126(12) 0.0177(7) Uani 1 1 d . . . . .
H15A H 0.005128 0.622010 0.592064 0.021 Uiso 1 1 calc R U . . .
C16A C -0.1955(4) 0.5407(4) 0.55632(13) 0.0202(7) Uani 1 1 d . . . . .
H16A H -0.225548 0.488529 0.584813 0.024 Uiso 1 1 calc R U . . .
C17A C -0.2871(4) 0.5350(3) 0.50973(12) 0.0177(7) Uani 1 1 d . . . . .
H17A H -0.378666 0.477996 0.505435 0.021 Uiso 1 1 calc R U . . .
C18A C -0.2396(3) 0.6154(4) 0.46994(12) 0.0184(7) Uani 1 1 d . . . . .
N19A N -0.1161(3) 0.7026(3) 0.47527(10) 0.0185(6) Uani 1 1 d . . . . .
C20A C -0.1035(4) 0.7029(4) 0.37039(12) 0.0182(7) Uani 1 1 d . . . . .
H20A H -0.098387 0.782005 0.393555 0.022 Uiso 1 1 calc R U . . .
O1B O 0.9892(2) 0.1618(3) 0.06254(9) 0.0245(6) Uani 1 1 d . . . . .
C1B C 0.8539(3) 0.1770(3) 0.06311(13) 0.0170(7) Uani 1 1 d . . . . .
C2B C 0.7755(3) 0.1833(3) 0.11286(12) 0.0158(7) Uani 1 1 d . . . . .
C3B C 0.8106(4) 0.0835(4) 0.14928(12) 0.0186(7) Uani 1 1 d . . . . .
H3B H 0.896632 0.029160 0.146622 0.022 Uiso 1 1 calc R U . . .
C4B C 0.7175(4) 0.0652(4) 0.18937(12) 0.0205(7) Uani 1 1 d . . . . .
H4B H 0.742938 0.000661 0.215407 0.025 Uiso 1 1 calc R U . . .
C5B C 0.5876(4) 0.1395(4) 0.19229(12) 0.0198(7) Uani 1 1 d . . . . .
H5B H 0.520948 0.120285 0.218610 0.024 Uiso 1 1 calc R U . . .
C6B C 0.5548(3) 0.2417(3) 0.15681(11) 0.0159(7) Uani 1 1 d . . . . .
N7B N 0.4198(3) 0.3150(3) 0.15691(10) 0.0178(6) Uani 1 1 d . . . . .
C71B C 0.3350(4) 0.3114(3) 0.20205(12) 0.0176(7) Uani 1 1 d . . . . .
C72B C 0.3999(4) 0.3693(4) 0.24912(13) 0.0211(7) Uani 1 1 d . . . . .
H72B H 0.497320 0.416792 0.250701 0.025 Uiso 1 1 calc R U . . .
C73B C 0.3234(4) 0.3583(4) 0.29387(13) 0.0224(8) Uani 1 1 d . . . . .
H73B H 0.368303 0.398439 0.325935 0.027 Uiso 1 1 calc R U . . .
C74B C 0.1819(4) 0.2889(4) 0.29168(13) 0.0253(8) Uani 1 1 d . . . . .
H74B H 0.130833 0.278044 0.322464 0.030 Uiso 1 1 calc R U . . .
C75B C 0.1144(4) 0.2349(4) 0.24422(13) 0.0249(8) Uani 1 1 d . . . . .
H75B H 0.015285 0.190760 0.242438 0.030 Uiso 1 1 calc R U . . .
C76B C 0.1908(4) 0.2451(4) 0.19951(12) 0.0207(7) Uani 1 1 d . . . . .
H76B H 0.144887 0.206857 0.167286 0.025 Uiso 1 1 calc R U . . .
C8B C 0.3476(3) 0.3610(3) 0.10982(12) 0.0144(7) Uani 1 1 d . . . . .
C9B C 0.2533(4) 0.4729(3) 0.10979(13) 0.0197(7) Uani 1 1 d . . . . .
H9B H 0.228403 0.516574 0.141270 0.024 Uiso 1 1 calc R U . . .
C10B C 0.1976(4) 0.5173(4) 0.06181(13) 0.0218(7) Uani 1 1 d . . . . .
H10B H 0.129917 0.591004 0.060021 0.026 Uiso 1 1 calc R U . . .
C11B C 0.2393(4) 0.4556(3) 0.01657(13) 0.0195(7) Uani 1 1 d . . . . .
H11B H 0.205973 0.488943 -0.016477 0.023 Uiso 1 1 calc R U . . .
C12B C 0.3310(3) 0.3438(3) 0.02077(12) 0.0143(6) Uani 1 1 d . . . . .
N13B N 0.3775(3) 0.2753(3) -0.02448(10) 0.0169(6) Uani 1 1 d . . . . .
C13B C 0.2834(3) 0.2860(3) -0.07183(11) 0.0148(6) Uani 1 1 d . . . . .
C13C C 0.1337(4) 0.2361(3) -0.07499(12) 0.0192(7) Uani 1 1 d . . . . .
H13C H 0.094031 0.191887 -0.046169 0.023 Uiso 1 1 calc R U . . .
C13D C 0.0407(4) 0.2505(4) -0.12045(13) 0.0232(8) Uani 1 1 d . . . . .
H13D H -0.062591 0.216438 -0.122692 0.028 Uiso 1 1 calc R U . . .
C13E C 0.0992(4) 0.3147(4) -0.16242(13) 0.0285(9) Uani 1 1 d . . . . .
H13E H 0.035892 0.324402 -0.193518 0.034 Uiso 1 1 calc R U . . .
C13F C 0.2498(4) 0.3647(4) -0.15916(13) 0.0258(8) Uani 1 1 d . . . . .
H13F H 0.289616 0.408097 -0.188125 0.031 Uiso 1 1 calc R U . . .
C13G C 0.3427(4) 0.3517(3) -0.11367(13) 0.0200(7) Uani 1 1 d . . . . .
H13G H 0.445567 0.387293 -0.111163 0.024 Uiso 1 1 calc R U . . .
C14B C 0.5123(4) 0.2043(3) -0.02534(11) 0.0148(6) Uani 1 1 d . . . . .
C15B C 0.5300(4) 0.1046(3) -0.06538(12) 0.0177(7) Uani 1 1 d . . . . .
H15B H 0.450108 0.082439 -0.091704 0.021 Uiso 1 1 calc R U . . .
C16B C 0.6653(4) 0.0404(3) -0.06539(12) 0.0167(7) Uani 1 1 d . . . . .
H16B H 0.681716 -0.023521 -0.092906 0.020 Uiso 1 1 calc R U . . .
C17B C 0.7781(4) 0.0687(3) -0.02530(12) 0.0167(7) Uani 1 1 d . . . . .
H17B H 0.872380 0.025274 -0.024697 0.020 Uiso 1 1 calc R U . . .
C18B C 0.7480(4) 0.1627(3) 0.01380(12) 0.0167(7) Uani 1 1 d . . . . .
N19B N 0.6201(3) 0.2324(3) 0.01286(10) 0.0161(6) Uani 1 1 d . . . . .
C20B C 0.6557(3) 0.2673(3) 0.11861(12) 0.0157(7) Uani 1 1 d . . . . .
H20B H 0.641475 0.343376 0.096415 0.019 Uiso 1 1 calc R U . . .
N21B N 0.3795(3) 0.2944(3) 0.06654(10) 0.0132(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12A N21A C8A 118.2(3) . . ?
O1A C1A C2A 122.1(3) . . ?
O1A C1A C18A 120.4(3) . . ?
C2A C1A C18A 116.7(3) . . ?
C20A C2A C3A 119.8(3) . . ?
C20A C2A C1A 121.7(3) . . ?
C3A C2A C1A 117.9(3) . . ?
C4A C3A C2A 119.1(3) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 120.6(3) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A C6A 120.1(3) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C20A 118.9(3) . . ?
C5A C6A N7A 122.0(3) . . ?
C20A C6A N7A 119.1(3) . . ?
C8A N7A C6A 122.1(3) . . ?
C8A N7A C71A 118.1(3) . . ?
C6A N7A C71A 119.6(3) . . ?
C76A C71A C72A 119.8(3) . . ?
C76A C71A N7A 119.8(3) . . ?
C72A C71A N7A 120.4(3) . . ?
C71A C72A C73A 119.9(3) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C74A C73A C72A 120.3(3) . . ?
C74A C73A H73A 119.8 . . ?
C72A C73A H73A 119.8 . . ?
C73A C74A C75A 119.8(3) . . ?
C73A C74A H74A 120.1 . . ?
C75A C74A H74A 120.1 . . ?
C74A C75A C76A 120.3(3) . . ?
C74A C75A H75A 119.9 . . ?
C76A C75A H75A 119.9 . . ?
C71A C76A C75A 119.9(3) . . ?
C71A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
N21A C8A C9A 123.2(3) . . ?
N21A C8A N7A 116.1(3) . . ?
C9A C8A N7A 120.7(3) . . ?
C10A C9A C8A 116.8(3) . . ?
C10A C9A H9A 121.6 . . ?
C8A C9A H9A 121.6 . . ?
C9A C10A C11A 121.5(3) . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A H10A 119.3 . . ?
C10A C11A C12A 116.4(3) . . ?
C10A C11A H11A 121.8 . . ?
C12A C11A H11A 121.8 . . ?
N21A C12A C11A 123.6(3) . . ?
N21A C12A N13A 116.7(3) . . ?
C11A C12A N13A 119.7(3) . . ?
C14A N13A C12A 124.0(3) . . ?
C14A N13A C131 118.8(2) . . ?
C12A N13A C131 116.9(3) . . ?
C132 C131 C136 120.7(3) . . ?
C132 C131 N13A 119.3(3) . . ?
C136 C131 N13A 120.0(3) . . ?
C131 C132 C133 119.6(3) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C134 C133 C132 119.7(4) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C135 C134 C133 120.3(3) . . ?
C135 C134 H134 119.8 . . ?
C133 C134 H134 119.8 . . ?
C134 C135 C136 119.9(4) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 C135 119.7(4) . . ?
C131 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?
N19A C14A C15A 122.2(3) . . ?
N19A C14A N13A 117.6(3) . . ?
C15A C14A N13A 120.2(3) . . ?
C16A C15A C14A 117.9(3) . . ?
C16A C15A H15A 121.1 . . ?
C14A C15A H15A 121.1 . . ?
C15A C16A C17A 120.2(3) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C18A C17A C16A 117.5(3) . . ?
C18A C17A H17A 121.3 . . ?
C16A C17A H17A 121.3 . . ?
N19A C18A C17A 123.2(3) . . ?
N19A C18A C1A 117.3(3) . . ?
C17A C18A C1A 119.3(3) . . ?
C14A N19A C18A 118.8(3) . . ?
C2A C20A C6A 120.7(3) . . ?
C2A C20A H20A 119.6 . . ?
C6A C20A H20A 119.6 . . ?
O1B C1B C2B 122.5(3) . . ?
O1B C1B C18B 121.5(3) . . ?
C2B C1B C18B 114.9(3) . . ?
C20B C2B C3B 120.4(3) . . ?
C20B C2B C1B 121.7(3) . . ?
C3B C2B C1B 117.0(3) . . ?
C4B C3B C2B 118.6(3) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C3B C4B C5B 121.2(3) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C4B C5B C6B 120.2(3) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B C20B 118.3(3) . . ?
C5B C6B N7B 121.9(3) . . ?
C20B C6B N7B 119.7(3) . . ?
C6B N7B C8B 120.8(3) . . ?
C6B N7B C71B 119.0(3) . . ?
C8B N7B C71B 118.3(3) . . ?
C72B C71B C76B 119.7(3) . . ?
C72B C71B N7B 119.8(3) . . ?
C76B C71B N7B 120.4(3) . . ?
C73B C72B C71B 120.5(3) . . ?
C73B C72B H72B 119.8 . . ?
C71B C72B H72B 119.8 . . ?
C74B C73B C72B 119.9(3) . . ?
C74B C73B H73B 120.1 . . ?
C72B C73B H73B 120.1 . . ?
C73B C74B C75B 119.7(3) . . ?
C73B C74B H74B 120.1 . . ?
C75B C74B H74B 120.1 . . ?
C76B C75B C74B 120.5(3) . . ?
C76B C75B H75B 119.7 . . ?
C74B C75B H75B 119.7 . . ?
C75B C76B C71B 119.7(3) . . ?
C75B C76B H76B 120.2 . . ?
C71B C76B H76B 120.2 . . ?
N21B C8B C9B 122.9(3) . . ?
N21B C8B N7B 116.1(3) . . ?
C9B C8B N7B 121.1(3) . . ?
C10B C9B C8B 116.9(3) . . ?
C10B C9B H9B 121.5 . . ?
C8B C9B H9B 121.5 . . ?
C11B C10B C9B 120.6(3) . . ?
C11B C10B H10B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
C10B C11B C12B 117.9(3) . . ?
C10B C11B H11B 121.0 . . ?
C12B C11B H11B 121.0 . . ?
N21B C12B C11B 122.5(3) . . ?
N21B C12B N13B 116.9(3) . . ?
C11B C12B N13B 120.6(3) . . ?
C14B N13B C12B 123.7(2) . . ?
C14B N13B C13B 119.1(2) . . ?
C12B N13B C13B 117.2(3) . . ?
C13C C13B C13G 120.6(3) . . ?
C13C C13B N13B 119.9(3) . . ?
C13G C13B N13B 119.5(3) . . ?
C13B C13C C13D 119.9(3) . . ?
C13B C13C H13C 120.0 . . ?
C13D C13C H13C 120.0 . . ?
C13E C13D C13C 119.8(3) . . ?
C13E C13D H13D 120.1 . . ?
C13C C13D H13D 120.1 . . ?
C13F C13E C13D 120.1(3) . . ?
C13F C13E H13E 119.9 . . ?
C13D C13E H13E 119.9 . . ?
C13E C13F C13G 120.3(3) . . ?
C13E C13F H13F 119.9 . . ?
C13G C13F H13F 119.9 . . ?
C13F C13G C13B 119.2(3) . . ?
C13F C13G H13G 120.4 . . ?
C13B C13G H13G 120.4 . . ?
N19B C14B N13B 117.9(3) . . ?
N19B C14B C15B 121.6(3) . . ?
N13B C14B C15B 120.5(3) . . ?
C16B C15B C14B 118.4(3) . . ?
C16B C15B H15B 120.8 . . ?
C14B C15B H15B 120.8 . . ?
C15B C16B C17B 120.1(3) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C18B C17B C16B 117.5(3) . . ?
C18B C17B H17B 121.2 . . ?
C16B C17B H17B 121.2 . . ?
N19B C18B C17B 123.1(3) . . ?
N19B C18B C1B 117.1(3) . . ?
C17B C18B C1B 119.4(3) . . ?
C14B N19B C18B 119.1(3) . . ?
C2B C20B C6B 120.7(3) . . ?
C2B C20B H20B 119.6 . . ?
C6B C20B H20B 119.6 . . ?
C8B N21B C12B 118.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.217(4) . ?
N21A C12A 1.331(4) . ?
N21A C8A 1.333(4) . ?
C1A C2A 1.506(4) . ?
C1A C18A 1.523(4) . ?
C2A C20A 1.383(5) . ?
C2A C3A 1.392(5) . ?
C3A C4A 1.388(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(5) . ?
C5A H5A 0.9500 . ?
C6A C20A 1.390(4) . ?
C6A N7A 1.421(4) . ?
N7A C8A 1.412(4) . ?
N7A C71A 1.437(4) . ?
C71A C76A 1.385(5) . ?
C71A C72A 1.386(5) . ?
C72A C73A 1.388(5) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.377(5) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.382(5) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.388(5) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C8A C9A 1.389(5) . ?
C9A C10A 1.381(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.383(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.390(5) . ?
C11A H11A 0.9500 . ?
C12A N13A 1.427(4) . ?
N13A C14A 1.409(4) . ?
N13A C131 1.435(4) . ?
C131 C132 1.378(5) . ?
C131 C136 1.383(5) . ?
C132 C133 1.387(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.387(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.380(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.382(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C14A N19A 1.330(4) . ?
C14A C15A 1.404(4) . ?
C15A C16A 1.377(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.383(4) . ?
C17A H17A 0.9500 . ?
C18A N19A 1.336(4) . ?
C20A H20A 0.9500 . ?
O1B C1B 1.212(4) . ?
C1B C2B 1.508(4) . ?
C1B C18B 1.515(5) . ?
C2B C20B 1.378(5) . ?
C2B C3B 1.393(5) . ?
C3B C4B 1.382(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.388(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(5) . ?
C5B H5B 0.9500 . ?
C6B C20B 1.400(4) . ?
C6B N7B 1.415(4) . ?
N7B C8B 1.420(4) . ?
N7B C71B 1.435(4) . ?
C71B C72B 1.388(5) . ?
C71B C76B 1.389(5) . ?
C72B C73B 1.388(5) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.382(5) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.391(5) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.386(5) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C8B N21B 1.328(4) . ?
C8B C9B 1.394(5) . ?
C9B C10B 1.383(5) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.379(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.381(5) . ?
C11B H11B 0.9500 . ?
C12B N21B 1.333(4) . ?
C12B N13B 1.423(4) . ?
N13B C14B 1.404(4) . ?
N13B C13B 1.431(4) . ?
C13B C13C 1.378(5) . ?
C13B C13G 1.392(4) . ?
C13C C13D 1.391(5) . ?
C13C H13C 0.9500 . ?
C13D C13E 1.385(5) . ?
C13D H13D 0.9500 . ?
C13E C13F 1.385(5) . ?
C13E H13E 0.9500 . ?
C13F C13G 1.390(5) . ?
C13F H13F 0.9500 . ?
C13G H13G 0.9500 . ?
C14B N19B 1.325(4) . ?
C14B C15B 1.411(4) . ?
C15B C16B 1.373(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.387(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.385(5) . ?
C17B H17B 0.9500 . ?
C18B N19B 1.341(4) . ?
C20B H20B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C20A 150.6(3) . . . . ?
C18A C1A C2A C20A -39.4(5) . . . . ?
O1A C1A C2A C3A -38.7(5) . . . . ?
C18A C1A C2A C3A 131.4(3) . . . . ?
C20A C2A C3A C4A 3.5(5) . . . . ?
C1A C2A C3A C4A -167.4(3) . . . . ?
C2A C3A C4A C5A 3.0(5) . . . . ?
C3A C4A C5A C6A -4.0(5) . . . . ?
C4A C5A C6A C20A -1.6(5) . . . . ?
C4A C5A C6A N7A 176.1(3) . . . . ?
C5A C6A N7A C8A -154.2(3) . . . . ?
C20A C6A N7A C8A 23.5(5) . . . . ?
C5A C6A N7A C71A 20.4(5) . . . . ?
C20A C6A N7A C71A -161.9(3) . . . . ?
C8A N7A C71A C76A 62.6(4) . . . . ?
C6A N7A C71A C76A -112.2(4) . . . . ?
C8A N7A C71A C72A -117.3(4) . . . . ?
C6A N7A C71A C72A 67.9(4) . . . . ?
C76A C71A C72A C73A 1.8(5) . . . . ?
N7A C71A C72A C73A -178.3(3) . . . . ?
C71A C72A C73A C74A -0.8(5) . . . . ?
C72A C73A C74A C75A -0.6(5) . . . . ?
C73A C74A C75A C76A 0.9(5) . . . . ?
C72A C71A C76A C75A -1.5(5) . . . . ?
N7A C71A C76A C75A 178.6(3) . . . . ?
C74A C75A C76A C71A 0.1(5) . . . . ?
C12A N21A C8A C9A 6.9(5) . . . . ?
C12A N21A C8A N7A -171.2(3) . . . . ?
C6A N7A C8A N21A 23.6(5) . . . . ?
C71A N7A C8A N21A -151.0(3) . . . . ?
C6A N7A C8A C9A -154.6(3) . . . . ?
C71A N7A C8A C9A 30.8(5) . . . . ?
N21A C8A C9A C10A -4.1(5) . . . . ?
N7A C8A C9A C10A 173.9(3) . . . . ?
C8A C9A C10A C11A -1.2(6) . . . . ?
C9A C10A C11A C12A 3.3(6) . . . . ?
C8A N21A C12A C11A -4.6(5) . . . . ?
C8A N21A C12A N13A 175.4(3) . . . . ?
C10A C11A C12A N21A -0.4(5) . . . . ?
C10A C11A C12A N13A 179.7(3) . . . . ?
N21A C12A N13A C14A -28.4(5) . . . . ?
C11A C12A N13A C14A 151.6(3) . . . . ?
N21A C12A N13A C131 157.0(3) . . . . ?
C11A C12A N13A C131 -23.0(5) . . . . ?
C14A N13A C131 C132 117.5(3) . . . . ?
C12A N13A C131 C132 -67.6(4) . . . . ?
C14A N13A C131 C136 -63.0(4) . . . . ?
C12A N13A C131 C136 111.9(4) . . . . ?
C136 C131 C132 C133 -2.5(5) . . . . ?
N13A C131 C132 C133 177.0(3) . . . . ?
C131 C132 C133 C134 0.8(5) . . . . ?
C132 C133 C134 C135 1.5(5) . . . . ?
C133 C134 C135 C136 -2.2(6) . . . . ?
C132 C131 C136 C135 1.8(5) . . . . ?
N13A C131 C136 C135 -177.8(3) . . . . ?
C134 C135 C136 C131 0.6(6) . . . . ?
C12A N13A C14A N19A -15.5(5) . . . . ?
C131 N13A C14A N19A 159.1(3) . . . . ?
C12A N13A C14A C15A 164.6(3) . . . . ?
C131 N13A C14A C15A -20.9(5) . . . . ?
N19A C14A C15A C16A -1.8(5) . . . . ?
N13A C14A C15A C16A 178.2(3) . . . . ?
C14A C15A C16A C17A 4.0(5) . . . . ?
C15A C16A C17A C18A -1.4(5) . . . . ?
C16A C17A C18A N19A -3.8(5) . . . . ?
C16A C17A C18A C1A 170.2(3) . . . . ?
O1A C1A C18A N19A -157.4(3) . . . . ?
C2A C1A C18A N19A 32.3(4) . . . . ?
O1A C1A C18A C17A 28.3(5) . . . . ?
C2A C1A C18A C17A -142.0(3) . . . . ?
C15A C14A N19A C18A -3.2(5) . . . . ?
N13A C14A N19A C18A 176.9(3) . . . . ?
C17A C18A N19A C14A 6.0(5) . . . . ?
C1A C18A N19A C14A -168.0(3) . . . . ?
C3A C2A C20A C6A -9.2(5) . . . . ?
C1A C2A C20A C6A 161.4(3) . . . . ?
C5A C6A C20A C2A 8.2(5) . . . . ?
N7A C6A C20A C2A -169.6(3) . . . . ?
O1B C1B C2B C20B 145.2(3) . . . . ?
C18B C1B C2B C20B -46.2(4) . . . . ?
O1B C1B C2B C3B -45.7(4) . . . . ?
C18B C1B C2B C3B 122.9(3) . . . . ?
C20B C2B C3B C4B 3.8(5) . . . . ?
C1B C2B C3B C4B -165.4(3) . . . . ?
C2B C3B C4B C5B 3.0(5) . . . . ?
C3B C4B C5B C6B -4.8(5) . . . . ?
C4B C5B C6B C20B -0.1(5) . . . . ?
C4B C5B C6B N7B 176.9(3) . . . . ?
C5B C6B N7B C8B -147.4(3) . . . . ?
C20B C6B N7B C8B 29.6(4) . . . . ?
C5B C6B N7B C71B 16.7(4) . . . . ?
C20B C6B N7B C71B -166.4(3) . . . . ?
C6B N7B C71B C72B 63.9(4) . . . . ?
C8B N7B C71B C72B -131.7(3) . . . . ?
C6B N7B C71B C76B -113.3(3) . . . . ?
C8B N7B C71B C76B 51.1(4) . . . . ?
C76B C71B C72B C73B 1.6(5) . . . . ?
N7B C71B C72B C73B -175.6(3) . . . . ?
C71B C72B C73B C74B 0.2(5) . . . . ?
C72B C73B C74B C75B -2.4(5) . . . . ?
C73B C74B C75B C76B 2.7(5) . . . . ?
C74B C75B C76B C71B -0.9(5) . . . . ?
C72B C71B C76B C75B -1.3(5) . . . . ?
N7B C71B C76B C75B 175.9(3) . . . . ?
C6B N7B C8B N21B 22.0(4) . . . . ?
C71B N7B C8B N21B -142.1(3) . . . . ?
C6B N7B C8B C9B -156.0(3) . . . . ?
C71B N7B C8B C9B 39.9(4) . . . . ?
N21B C8B C9B C10B -2.8(5) . . . . ?
N7B C8B C9B C10B 175.1(3) . . . . ?
C8B C9B C10B C11B -2.3(5) . . . . ?
C9B C10B C11B C12B 3.5(5) . . . . ?
C10B C11B C12B N21B 0.1(5) . . . . ?
C10B C11B C12B N13B 179.8(3) . . . . ?
N21B C12B N13B C14B -27.4(4) . . . . ?
C11B C12B N13B C14B 152.9(3) . . . . ?
N21B C12B N13B C13B 155.5(3) . . . . ?
C11B C12B N13B C13B -24.2(4) . . . . ?
C14B N13B C13B C13C 122.6(3) . . . . ?
C12B N13B C13B C13C -60.2(4) . . . . ?
C14B N13B C13B C13G -59.9(4) . . . . ?
C12B N13B C13B C13G 117.4(3) . . . . ?
C13G C13B C13C C13D 0.4(5) . . . . ?
N13B C13B C13C C13D 177.9(3) . . . . ?
C13B C13C C13D C13E 0.2(5) . . . . ?
C13C C13D C13E C13F -0.2(5) . . . . ?
C13D C13E C13F C13G -0.4(5) . . . . ?
C13E C13F C13G C13B 1.0(5) . . . . ?
C13C C13B C13G C13F -1.0(5) . . . . ?
N13B C13B C13G C13F -178.5(3) . . . . ?
C12B N13B C14B N19B -18.5(4) . . . . ?
C13B N13B C14B N19B 158.5(3) . . . . ?
C12B N13B C14B C15B 160.4(3) . . . . ?
C13B N13B C14B C15B -22.5(4) . . . . ?
N19B C14B C15B C16B -2.8(5) . . . . ?
N13B C14B C15B C16B 178.3(3) . . . . ?
C14B C15B C16B C17B 3.2(5) . . . . ?
C15B C16B C17B C18B 0.0(5) . . . . ?
C16B C17B C18B N19B -4.0(5) . . . . ?
C16B C17B C18B C1B 168.7(3) . . . . ?
O1B C1B C18B N19B -153.9(3) . . . . ?
C2B C1B C18B N19B 37.4(4) . . . . ?
O1B C1B C18B C17B 33.0(5) . . . . ?
C2B C1B C18B C17B -135.7(3) . . . . ?
N13B C14B N19B C18B 177.9(3) . . . . ?
C15B C14B N19B C18B -1.0(4) . . . . ?
C17B C18B N19B C14B 4.5(5) . . . . ?
C1B C18B N19B C14B -168.3(3) . . . . ?
C3B C2B C20B C6B -8.8(5) . . . . ?
C1B C2B C20B C6B 159.9(3) . . . . ?
C5B C6B C20B C2B 6.9(4) . . . . ?
N7B C6B C20B C2B -170.2(3) . . . . ?
C9B C8B N21B C12B 6.3(4) . . . . ?
N7B C8B N21B C12B -171.6(3) . . . . ?
C11B C12B N21B C8B -4.9(4) . . . . ?
N13B C12B N21B C8B 175.4(3) . . . . ?
